7-hydroxy-4-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 199505
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(CN3CC(CCC3)C)c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN1CCCC(C1)C)O
• InChI: InChI=1S/C23H25NO4/c1-15-4-3-11-24(13-15)14-20-21(25)10-9-18-19(12-22(26)28-23(18)20)16-5-7-17(27-2)8-6-16/h5-10,12,15,25H,3-4,11,13-14H2,1-2H3
• InChIKey: KHHJEQHMCNCFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164255415
• PubChem CID: 6285389

CALCULATED PROPERTIES

• Acid pKa: 6.5459876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5080872
• LogD (pH = 7.4): 2.4997084
• Log P: 2.533587
• Molar Refractivity: 118.7017 cm^3
• Polarizability: 42.086845 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds